1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol

C12H18F6O4 — CID 89000353

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol
SMILESCC(C)C(O)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCC1
InChIInChI=1S/C12H18F6O4/c1-7(2)8(19)21-10(11(13,14)15,12(16,17)18)9(22-20)5-3-4-6-9/h7-8,19-20H,3-6H2,1-2H3
InChIKeyXMIATTUNVIGFMF-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.64
Rot. Bonds5

About 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol

1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol (PubChem CID 89000353) has the molecular formula C12H18F6O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol
PubChem CID89000353
Molecular FormulaC12H18F6O4
Molecular Weight340.26 g/mol
Exact Mass340.11
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol
SMILESCC(C)C(O)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCC1
InChIInChI=1S/C12H18F6O4/c1-7(2)8(19)21-10(11(13,14)15,12(16,17)18)9(22-20)5-3-4-6-9/h7-8,19-20H,3-6H2,1-2H3
InChIKeyXMIATTUNVIGFMF-UHFFFAOYSA-N
XLogP3.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol (CID 89000353) is 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol is CC(C)C(O)OC(C(F)(F)F)(C(F)(F)F)C1(OO)CCCC1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol?
The InChIKey is XMIATTUNVIGFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O4/c1-7(2)8(19)21-10(11(13,14)15,12(16,17)18)9(22-20)5-3-4-6-9/h7-8,19-20H,3-6H2,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol?
1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol has a molecular weight of 340.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(1-hydroperoxycyclopentyl)propan-2-yl]oxy-2-methylpropan-1-ol is sourced from PubChem (CID 89000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).